4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid

C6H7ClO7 — CID 66562269

IUPAC4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(CC(O)C(=O)O)OC(=O)OCCl
InChIInChI=1S/C6H7ClO7/c7-2-13-6(12)14-4(9)1-3(8)5(10)11/h3,8H,1-2H2,(H,10,11)
InChIKeyOQBUKOLKICZMBY-UHFFFAOYSA-N
MW226.57 g/mol
LogP-0.30
Rot. Bonds4

About 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid

4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid (PubChem CID 66562269) has the molecular formula C6H7ClO7 and a molecular weight of 226.57 g/mol. Its IUPAC name is 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
PubChem CID66562269
Molecular FormulaC6H7ClO7
Molecular Weight226.57 g/mol
Exact Mass225.99
IUPAC Name4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
SMILESO=C(CC(O)C(=O)O)OC(=O)OCCl
InChIInChI=1S/C6H7ClO7/c7-2-13-6(12)14-4(9)1-3(8)5(10)11/h3,8H,1-2H2,(H,10,11)
InChIKeyOQBUKOLKICZMBY-UHFFFAOYSA-N
XLogP-0.30
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.57
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174439023
4-(carbamoylamino)oxy-2-hydroxy-4-oxobutanoic acid
CID 174948995
4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
CID 141191892
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383498
2-hydroxybutanedioic acid;iron
CID 174146167
cobalt;2-hydroxybutanedioic acid
CID 87544145

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid (CID 66562269) is 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid is O=C(CC(O)C(=O)O)OC(=O)OCCl.
What is the InChIKey of 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid?
The InChIKey is OQBUKOLKICZMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO7/c7-2-13-6(12)14-4(9)1-3(8)5(10)11/h3,8H,1-2H2,(H,10,11).
What are the key properties of 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid?
4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 226.57 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 66562269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).